Two Au Atoms-Doped Silicene Nanoribbons in Unit Cell with an Electrical Field: A DFT Study

The present investigation is centered on the exploration of the impact of Au doping on silicene nanoribbons (SNRs), which are systems with one dimension characterized by edges of hydrogenated silicene. Specifically, the research scrutinizes three distinct structures, namely meta, ortho, and para, each containing two Au atoms per unit cell, under the influence of an electrical field of 0.1 V/m. The doping process entails the substitution of two Si atoms with two Au atoms within each unit cell. By employing Density Functional Theory (DFT) methodology, the investigation computes the formation energy, electrical band structure, and states density for the doped structures. Notably, the optimized doping structures exhibit stability in the presence of an electrical field. The findings indicate that the meta configuration displays the minimum energy of formation, hence signifying its superior stability and optimal characteristics. Furthermore, the utilization of Au doping in conjunction with an external electric field triggers modifications in the energy band, thus signaling possible applications in the future.